First-principles prediction of an enhanced optical second-harmonic susceptibility of low-dimensional alkali-metal chalcogenides

Jung Hwan Song, Arthur J. Freeman, Tarun K. Bera, In Chung, Mercouri G. Kanatzidis

Research output: Contribution to journalArticle

44 Citations (Scopus)


Fully first-principles calculations for the second-harmonic susceptibilities of recently synthesized alkali-metal chalcogenides such as KPSe6, K2 P2 Se6, LiAsS2, and NaAsSe2 predict a record-breaking second-harmonic generation coefficient among materials with band gaps larger than 1.0 eV, with the highest value being that for NaAsSe2, namely, 324.6 pm/V. A detailed analysis of their highly precise full-potential linearized augmented plane-wave electronic structures suggests that it is a quasi-one-dimensional structural anisotropy with a strong covalent character that yields the very large second-harmonic coefficients.

Original languageEnglish
Article number245203
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number24
Publication statusPublished - Jun 9 2009


ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this